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N-((1S)-3-Hydroxy-2-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}-propyl)-N-[(4-methoxy-1H-indol-2-yl)carbonyl]-L-phenylalaninamide ID: ALA4764415
PubChem CID: 70331170
Max Phase: Preclinical
Molecular Formula: C27H30N4O6
Molecular Weight: 506.56
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: COc1cccc2[nH]c(C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CO)cc12
Standard InChI: InChI=1S/C27H30N4O6/c1-37-24-9-5-8-19-18(24)14-22(29-19)27(36)31-21(12-16-6-3-2-4-7-16)26(35)30-20(23(33)15-32)13-17-10-11-28-25(17)34/h2-9,14,17,20-21,29,32H,10-13,15H2,1H3,(H,28,34)(H,30,35)(H,31,36)/t17-,20-,21-/m0/s1
Standard InChI Key: FTJJLHJSQOEVCN-YYWHXJBOSA-N
Molfile:
RDKit 2D
38 41 0 0 0 0 0 0 0 0999 V2000
9.1282 -16.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5451 -17.0733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5368 -15.6497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3581 -15.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7625 -14.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7708 -16.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5922 -16.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5838 -14.9258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3497 -14.2212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9923 -14.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8136 -14.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2180 -13.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2264 -14.9162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5754 -13.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9840 -12.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7977 -12.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9628 -11.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2486 -11.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6405 -12.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8357 -11.8788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1600 -12.7820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0393 -13.4877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3069 -16.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8221 -15.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8299 -17.0388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0473 -16.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0464 -15.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3375 -15.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6288 -15.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6337 -16.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3432 -17.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3357 -14.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6271 -14.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0054 -17.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8260 -17.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2333 -16.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8140 -15.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9949 -15.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 3 1 0
3 4 1 0
4 5 1 0
4 6 1 6
6 7 1 0
5 8 1 0
5 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
11 13 2 0
10 14 1 1
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 15 1 0
19 20 2 0
15 21 1 6
12 22 1 0
1 23 1 0
23 24 2 0
24 27 1 0
26 25 1 0
25 23 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 26 1 0
28 32 1 0
32 33 1 0
7 34 2 0
34 35 1 0
35 36 2 0
36 37 1 0
37 38 2 0
38 7 1 0
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 506.56Molecular Weight (Monoisotopic): 506.2165AlogP: 1.09#Rotatable Bonds: 11Polar Surface Area: 149.62Molecular Species: NEUTRALHBA: 6HBD: 5#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 5#RO5 Violations (Lipinski): 1CX Acidic pKa: 12.43CX Basic pKa: ┄CX LogP: 0.72CX LogD: 0.72Aromatic Rings: 3Heavy Atoms: 37QED Weighted: 0.26Np Likeness Score: 0.19
References 1. Hoffman RL,Kania RS,Brothers MA,Davies JF,Ferre RA,Gajiwala KS,He M,Hogan RJ,Kozminski K,Li LY,Lockner JW,Lou J,Marra MT,Mitchell LJ,Murray BW,Nieman JA,Noell S,Planken SP,Rowe T,Ryan K,Smith GJ,Solowiej JE,Steppan CM,Taggart B. (2020) Discovery of Ketone-Based Covalent Inhibitors of Coronavirus 3CL Proteases for the Potential Therapeutic Treatment of COVID-19., 63 (21): [PMID:33054210 ] [10.1021/acs.jmedchem.0c01063 ]